CID 129903782

1-[3-(3-bromo-4,5-dihydroisoxazol-5-yl)propyl]-5-phenyl-3h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C21H20BrN3O2
SMILES
C1C(ON=C1Br)CCCN2C(=O)CN=C(C3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C21H20BrN3O2/c22-19-13-16(27-24-19)9-6-12-25-18-11-5-4-10-17(18)21(23-14-20(25)26)15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKey
YKAVWUIYSDRNIB-UHFFFAOYSA-N
Compound name
1-[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.07388 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.08116 194.0
[M+Na]+ 448.06310 203.4
[M-H]- 424.06660 204.3
[M+NH4]+ 443.10770 204.7
[M+K]+ 464.03704 195.6
[M+H-H2O]+ 408.07114 190.4
[M+HCOO]- 470.07208 208.2
[M+CH3COO]- 484.08773 204.4
[M+Na-2H]- 446.04855 196.3
[M]+ 425.07333 209.8
[M]- 425.07443 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.